(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol

C27H32O8S — CID 70873442

IUPAC(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2OC(S(=O)(=O)C3CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C27H32O8S/c1-2-16-8-9-18(26-24(29)23(28)25(30)27(35-26)36(31,32)19-10-11-19)14-20(16)22(17-6-4-3-5-7-17)21-15-33-12-13-34-21/h3-4,6,8-9,12-15,19,22-30H,2,5,7,10-11H2,1H3/t22?,23-,24-,25+,26+,27?/m1/s1
InChIKeyILJRQJJHKPAXPW-KLILCTAGSA-N
MW516.61 g/mol
LogP3.03
Rot. Bonds7

About (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol

(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol (PubChem CID 70873442) has the molecular formula C27H32O8S and a molecular weight of 516.61 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol
PubChem CID70873442
Molecular FormulaC27H32O8S
Molecular Weight516.61 g/mol
Exact Mass516.18
IUPAC Name(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol
SMILESCCc1ccc([C@@H]2OC(S(=O)(=O)C3CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1C(C1=CC=CCC1)C1=COC=CO1
InChIInChI=1S/C27H32O8S/c1-2-16-8-9-18(26-24(29)23(28)25(30)27(35-26)36(31,32)19-10-11-19)14-20(16)22(17-6-4-3-5-7-17)21-15-33-12-13-34-21/h3-4,6,8-9,12-15,19,22-30H,2,5,7,10-11H2,1H3/t22?,23-,24-,25+,26+,27?/m1/s1
InChIKeyILJRQJJHKPAXPW-KLILCTAGSA-N
XLogP3.03
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol (CID 70873442) is (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol is CCc1ccc([C@@H]2OC(S(=O)(=O)C3CC3)[C@@H](O)[C@H](O)[C@H]2O)cc1C(C1=CC=CCC1)C1=COC=CO1.
What is the InChIKey of (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol?
The InChIKey is ILJRQJJHKPAXPW-KLILCTAGSA-N. The full InChI is InChI=1S/C27H32O8S/c1-2-16-8-9-18(26-24(29)23(28)25(30)27(35-26)36(31,32)19-10-11-19)14-20(16)22(17-6-4-3-5-7-17)21-15-33-12-13-34-21/h3-4,6,8-9,12-15,19,22-30H,2,5,7,10-11H2,1H3/t22?,23-,24-,25+,26+,27?/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol?
(2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol has a molecular weight of 516.61 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-[3-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-ethylphenyl]-6-cyclopropylsulfonyloxane-3,4,5-triol is sourced from PubChem (CID 70873442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).